Combined DFT and Monte Carlo simulation studies of potential corrosion inhibition properties of heterocyclic derivatives with an extended π-System

Abstract
Abstract\r\nSustainable corrosion inhibitors play a crucial role as corrosion results in substantial economic and environmental harm. The objective of this study was to investigate in silico the corrosion inhibition capabilities of a series of the closely related heterocyclic compounds containing oxygen, sulfur and nitrogen atoms, namely namely dibenzofuran (1), dibenzothiophene (2), phenoxazine (3), phenothiazine (4), benzoxazole (5), benzothiazole (6), xanthene (7) and thioxanthene (8), using the DFT/B3LYP/6–311++G(d,p) basis set. In addition, Monte Carlo simulations were applied to reveal adsorption of the studied compounds on the Fe(1 1 0) and Cu(1 1 1) surfaces. It was established that all the studied compounds exhibit good molecule-to-metal electron charge transfer for both metals, of which compounds 3 and 4, followed by 7 and 8, exhibit the best results. The Monte Carlo simulations predicted that compounds 4 and 8 exhibit the lowest adsorption energy with the Fe(1 1 0) surface, while the same energy absolute value is about two times lower for the Cu(1 1 1) surface. This allowed to conclude that compounds 4 and 8 are the most promising candidates among the series of the studied compounds for inhibiting corrosion on both iron and copper.

Author
Rebaz Anwar OMER

DOI
https://doi.org/10.1016/j.comptc.2024.114803

Publisher
Computational and Theoretical Chemistry

ISSN
2210-2728

Publish Date: